(2S)-N-[5-amino-1-[carbamoyl(methyl)amino]-1-oxopentan-2-yl]-1-[(4S,7S,13S,16R)-7-(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-16-[(4-ethoxyphenyl)methyl]-10-[(1S)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide
C43H67N11O12S2 — CID 131839570
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(2S)-N-[5-amino-1-[carbamoyl(methyl)amino]-1-oxopentan-2-yl]-1-[(4S,7S,13S,16R)-7-(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-16-[(4-ethoxyphenyl)methyl]-10-[(1S)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide
SMILESCCOc1ccc(C[C@H]2NC(=O)CCSSC[C@H](C(=O)N3CCC[C@H]3C(=O)NC(CCCN)C(=O)N(C)C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)C([C@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1
InChIInChI=1S/C43H67N11O12S2/c1-6-23(3)34-39(61)52-35(24(4)55)40(62)49-29(21-32(45)56)36(58)50-30(42(64)54-18-9-11-31(54)38(60)48-27(10-8-17-44)41(63)53(5)43(46)65)22-68-67-19-16-33(57)47-28(37(59)51-34)20-25-12-14-26(15-13-25)66-7-2/h12-15,23-24,27-31,34-35,55H,6-11,16-22,44H2,1-5H3,(H2,45,56)(H2,46,65)(H,47,57)(H,48,60)(H,49,62)(H,50,58)(H,51,59)(H,52,61)/t23-,24-,27?,28+,29-,30+,31-,34-,35?/m0/s1
InChIKeyAMFGPOYWRYDJHA-WMSLFEFLSA-N
MW994.21 g/mol
LogP-2.11
Rot. Bonds16
About (2S)-N-[5-amino-1-[carbamoyl(methyl)amino]-1-oxopentan-2-yl]-1-[(4S,7S,13S,16R)-7-(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-16-[(4-ethoxyphenyl)methyl]-10-[(1S)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide
(2S)-N-[5-amino-1-[carbamoyl(methyl)amino]-1-oxopentan-2-yl]-1-[(4S,7S,13S,16R)-7-(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-16-[(4-ethoxyphenyl)methyl]-10-[(1S)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 131839570) has the molecular formula C43H67N11O12S2 and a molecular weight of 994.21 g/mol. Its IUPAC name is (2S)-N-[5-amino-1-[carbamoyl(methyl)amino]-1-oxopentan-2-yl]-1-[(4S,7S,13S,16R)-7-(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-16-[(4-ethoxyphenyl)methyl]-10-[(1S)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide.
Molecular Properties
| Compound Name | (2S)-N-[5-amino-1-[carbamoyl(methyl)amino]-1-oxopentan-2-yl]-1-[(4S,7S,13S,16R)-7-(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-16-[(4-ethoxyphenyl)methyl]-10-[(1S)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide |
|---|---|
| PubChem CID | 131839570 |
| Molecular Formula | C43H67N11O12S2 |
| Molecular Weight | 994.21 g/mol |
| Exact Mass | 993.44 |
| IUPAC Name | (2S)-N-[5-amino-1-[carbamoyl(methyl)amino]-1-oxopentan-2-yl]-1-[(4S,7S,13S,16R)-7-(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-16-[(4-ethoxyphenyl)methyl]-10-[(1S)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide |
| SMILES | CCOc1ccc(C[C@H]2NC(=O)CCSSC[C@H](C(=O)N3CCC[C@H]3C(=O)NC(CCCN)C(=O)N(C)C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)C([C@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1 |
| InChI | InChI=1S/C43H67N11O12S2/c1-6-23(3)34-39(61)52-35(24(4)55)40(62)49-29(21-32(45)56)36(58)50-30(42(64)54-18-9-11-31(54)38(60)48-27(10-8-17-44)41(63)53(5)43(46)65)22-68-67-19-16-33(57)47-28(37(59)51-34)20-25-12-14-26(15-13-25)66-7-2/h12-15,23-24,27-31,34-35,55H,6-11,16-22,44H2,1-5H3,(H2,45,56)(H2,46,65)(H,47,57)(H,48,60)(H,49,62)(H,50,58)(H,51,59)(H,52,61)/t23-,24-,27?,28+,29-,30+,31-,34-,35?/m0/s1 |
| InChIKey | AMFGPOYWRYDJHA-WMSLFEFLSA-N |
| XLogP | -2.11 |
| TPSA | 356.88 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 15 |
| Rotatable Bonds | 16 |
| Heavy Atoms | 68 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 994.21 |
| LogP ≤ 5 | -2.11 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 15 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'disulphide', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of (2S)-N-[5-amino-1-[carbamoyl(methyl)amino]-1-oxopentan-2-yl]-1-[(4S,7S,13S,16R)-7-(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-16-[(4-ethoxyphenyl)methyl]-10-[(1S)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[5-amino-1-[carbamoyl(methyl)amino]-1-oxopentan-2-yl]-1-[(4S,7S,13S,16R)-7-(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-16-[(4-ethoxyphenyl)methyl]-10-[(1S)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide (CID 131839570) is (2S)-N-[5-amino-1-[carbamoyl(methyl)amino]-1-oxopentan-2-yl]-1-[(4S,7S,13S,16R)-7-(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-16-[(4-ethoxyphenyl)methyl]-10-[(1S)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[5-amino-1-[carbamoyl(methyl)amino]-1-oxopentan-2-yl]-1-[(4S,7S,13S,16R)-7-(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-16-[(4-ethoxyphenyl)methyl]-10-[(1S)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[5-amino-1-[carbamoyl(methyl)amino]-1-oxopentan-2-yl]-1-[(4S,7S,13S,16R)-7-(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-16-[(4-ethoxyphenyl)methyl]-10-[(1S)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide is CCOc1ccc(C[C@H]2NC(=O)CCSSC[C@H](C(=O)N3CCC[C@H]3C(=O)NC(CCCN)C(=O)N(C)C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)C([C@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1.
What is the InChIKey of (2S)-N-[5-amino-1-[carbamoyl(methyl)amino]-1-oxopentan-2-yl]-1-[(4S,7S,13S,16R)-7-(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-16-[(4-ethoxyphenyl)methyl]-10-[(1S)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide?
The InChIKey is AMFGPOYWRYDJHA-WMSLFEFLSA-N. The full InChI is InChI=1S/C43H67N11O12S2/c1-6-23(3)34-39(61)52-35(24(4)55)40(62)49-29(21-32(45)56)36(58)50-30(42(64)54-18-9-11-31(54)38(60)48-27(10-8-17-44)41(63)53(5)43(46)65)22-68-67-19-16-33(57)47-28(37(59)51-34)20-25-12-14-26(15-13-25)66-7-2/h12-15,23-24,27-31,34-35,55H,6-11,16-22,44H2,1-5H3,(H2,45,56)(H2,46,65)(H,47,57)(H,48,60)(H,49,62)(H,50,58)(H,51,59)(H,52,61)/t23-,24-,27?,28+,29-,30+,31-,34-,35?/m0/s1.
What are the key properties of (2S)-N-[5-amino-1-[carbamoyl(methyl)amino]-1-oxopentan-2-yl]-1-[(4S,7S,13S,16R)-7-(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-16-[(4-ethoxyphenyl)methyl]-10-[(1S)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide?
(2S)-N-[5-amino-1-[carbamoyl(methyl)amino]-1-oxopentan-2-yl]-1-[(4S,7S,13S,16R)-7-(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-16-[(4-ethoxyphenyl)methyl]-10-[(1S)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 994.21 g/mol, XLogP of -2.11, 16 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[5-amino-1-[carbamoyl(methyl)amino]-1-oxopentan-2-yl]-1-[(4S,7S,13S,16R)-7-(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-16-[(4-ethoxyphenyl)methyl]-10-[(1S)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 131839570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 131839570 — identifiers, structure, computed properties (public domain)
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